Information card for entry 7234798

Structure parameters

• Formula: C12 H14 Br4 O6 S2
• Calculated formula: C12 H14 Br4 O6 S2
• Title of publication: Two-dimensional halogen-bonded organic frameworks based on the tetrabromobenzene-1,4-dicarboxylic acid building molecule
• Authors of publication: Chongboriboon, Nucharee; Samakun, Kodchakorn; Inprasit, Thitirat; Kielar, Filip; Dungkaew, Winya; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Ninković, Dragan B.; Zarić, Snežana D.; Chainok, Kittipong
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 24 - 34
• a: 9.2133 ± 0.0002 Å
• b: 25.7139 ± 0.0006 Å
• c: 8.9323 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2116.15 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No